1-(2,3-dihydro-1H-inden-2-yl)-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine

• ChemBase ID: 851300
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(Cc2cc(c(cc2)OC)OCC)CC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H30N2O2/c1-3-27-23-14-18(8-9-22(23)26-2)17-24-10-12-25(13-11-24)21-15-19-6-4-5-7-20(19)16-21/h4-9,14,21H,3,10-13,15-17H2,1-2H3
• InChIKey: UEVSGNCQGZMNJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-(3-ethoxy-4-methoxybenzyl)piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.46
• LOG S: -3.82
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.887346
• LogD (pH = 7.4): 2.5917456
• Log P: 3.9160175
• Molar Refractivity: 110.6732 cm^3
• Polarizability: 42.99344 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4